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| SMILES: | O=C1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(CC(CC2)c2ccccc2)=C1)C)C |
| InChI: | InChI=1/C33H48O/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-33(27,28)5)32(4)18-16-25(20-26(32)21-30(31)34)24-12-7-6-8-13-24/h6-8,12-13,21-23,25,27-29,31H,9-11,14-20H2,1-5H3/t23-,25+,27-,28+,29-,31-,32+,33-/m1/s1 |
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Potential Energy Epot(MMFF94)=182.847 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.746 g/mol | logS: -12.373 | SlogP: 8.9906 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0369066 | Sterimol/B1: 3.18878 | Sterimol/B2: 4.09152 | Sterimol/B3: 4.42971 | |||
| Sterimol/B4: 4.45178 | Sterimol/L: 24.7153 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.8 | Positive charged surface: 533.232 | Negative charged surface: 238.569 | Volume: 502.625 | |||
| Hydrophobic surface: 660.864 | Hydrophilic surface: 110.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.